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Interfacial Charge Transfer and Photovoltaic Properties in C60/MoS2 0D–2D van der Waals Heterostructures
Physica Status Solidi-Rapid Research Letters ( IF 2.5 ) Pub Date : 2021-08-05 , DOI: 10.1002/pssr.202100311 Biao Cai 1 , Yipeng Zhao 2 , Zhe Zhang 1 , Gang Ouyang 1
Physica Status Solidi-Rapid Research Letters ( IF 2.5 ) Pub Date : 2021-08-05 , DOI: 10.1002/pssr.202100311 Biao Cai 1 , Yipeng Zhao 2 , Zhe Zhang 1 , Gang Ouyang 1
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Constructing 0D–2D mixed-dimensional van der Waals (MvdW) heterostructures is an effective strategy to improve photovoltaic properties of photovoltaic devices. However, addressing the underlying mechanism on the role of array periodicity of 0D and thickness of 2D components on the photovoltaic properties at the atomic-level still remains challenging. Herein, the interfacial charge transfer and photovoltaic conversion mechanism in C60/MoS2 0D–2D MvdWs based on the atomic-bond-relaxation consideration, Marcus theory, modified-detailed balance principle, and first-principles calculations are investigated. Compared with the case of monolayer MoS2, it is found that C60/MoS2 MvdW heterostructures have lower interface reflectivity and type II band alignment, leading to obvious improvement of power conversion efficiency (PCE) from 0.27% to 1.40%. Moreover, the photovoltaic properties can be tuned by changing the array periodicity of the C60 and the thickness of the MoS2, and the optimized PCE can be up to 5.35%. The results reveal that the modification of 0D C60 is an effective strategy to enhance the photovoltaic properties of MoS2-based solar cells.
中文翻译：
C60/MoS2 0D-2D范德华异质结构中的界面电荷转移和光伏特性
构建 0D-2D 混合维范德华 (MvdW) 异质结构是改善光伏器件光伏性能的有效策略。然而，解决 0D 阵列周期性和 2D 组件厚度对原子级光伏特性的作用的潜在机制仍然具有挑战性。在此，基于原子键弛豫考虑、Marcus 理论、修正详细平衡原理和第一性原理计算，研究了 C 60 /MoS 2 0D-2D MvdWs 中的界面电荷转移和光伏转换机制。与单层MoS 2的情况相比，发现C 60 /MoS 2MvdW异质结构具有较低的界面反射率和II型能带排列，使功率转换效率（PCE）从0.27%明显提高到1.40%。此外，光伏特性可以通过改变C 60的阵列周期和MoS 2的厚度来调节，优化后的PCE可达5.35%。结果表明，0DC 60的改性是提高基于MoS 2的太阳能电池光伏性能的有效策略。
更新日期：2021-08-05
中文翻译：
C60/MoS2 0D-2D范德华异质结构中的界面电荷转移和光伏特性
构建 0D-2D 混合维范德华 (MvdW) 异质结构是改善光伏器件光伏性能的有效策略。然而，解决 0D 阵列周期性和 2D 组件厚度对原子级光伏特性的作用的潜在机制仍然具有挑战性。在此，基于原子键弛豫考虑、Marcus 理论、修正详细平衡原理和第一性原理计算，研究了 C 60 /MoS 2 0D-2D MvdWs 中的界面电荷转移和光伏转换机制。与单层MoS 2的情况相比，发现C 60 /MoS 2MvdW异质结构具有较低的界面反射率和II型能带排列，使功率转换效率（PCE）从0.27%明显提高到1.40%。此外，光伏特性可以通过改变C 60的阵列周期和MoS 2的厚度来调节，优化后的PCE可达5.35%。结果表明，0DC 60的改性是提高基于MoS 2的太阳能电池光伏性能的有效策略。
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